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3-Chloro-4-hydroxy-benzoic acid [1-[4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-phenyl]-meth-(E)-ylidene]-hydrazide ID: ALA348785
PubChem CID: 44373782
Max Phase: Preclinical
Molecular Formula: C26H27ClN2O5
Molecular Weight: 482.96
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C26H27ClN2O5/c1-16(2)19-7-5-17(6-8-19)15-34-25-23(32-3)11-18(12-24(25)33-4)14-28-29-26(31)20-9-10-22(30)21(27)13-20/h5-14,16,30H,15H2,1-4H3,(H,29,31)/b28-14+
Standard InChI Key: ZGRAABYQGYPWLS-CCVNUDIWSA-N
Molfile:
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
6.0667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7792 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 -3.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 -3.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6292 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6375 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9125 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 -5.4917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3417 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2125 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3417 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2042 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0625 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3417 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 13 1 0
5 1 1 0
6 4 1 0
7 8 2 0
8 6 1 0
9 19 2 0
10 3 1 0
11 2 2 0
12 18 2 0
13 9 1 0
14 10 2 0
15 20 2 0
16 4 2 0
17 6 2 0
18 17 1 0
19 14 1 0
20 29 1 0
21 28 2 0
22 5 1 0
23 7 1 0
24 2 1 0
25 3 1 0
26 22 1 0
27 15 1 0
28 26 1 0
29 26 2 0
30 12 1 0
31 27 1 0
32 27 1 0
33 24 1 0
34 25 1 0
14 11 1 0
15 21 1 0
7 12 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 482.96Molecular Weight (Monoisotopic): 482.1608AlogP: 5.53#Rotatable Bonds: 9Polar Surface Area: 89.38Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 6.83CX Basic pKa: 0.90CX LogP: 5.76CX LogD: 5.10Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.31Np Likeness Score: -0.95
References 1. Ling A, Plewe M, Gonzalez J, Madsen P, Sams CK, Lau J, Gregor V, Murphy D, Teston K, Kuki A, Shi S, Truesdale L, Kiel D, May J, Lakis J, Anderes K, Iatsimirskaia E, Sidelmann UG, Knudsen LB, Brand CL, Polinsky A.. (2002) Human glucagon receptor antagonists based on alkylidene hydrazides., 12 (4): [PMID:11844695 ] [10.1016/s0960-894x(01)00819-8 ] 2. Beebe X, Darczak D, Davis-Taber RA, Uchic ME, Scott VE, Jarvis MF, Stewart AO.. (2008) Discovery and SAR of hydrazide antagonists of the pituitary adenylate cyclase-activating polypeptide (PACAP) receptor type 1 (PAC1-R)., 18 (6): [PMID:18272364 ] [10.1016/j.bmcl.2008.01.052 ]